################################################################### # If you used Vina-GPU in your work, please cite: # # # # Tang, S.; Chen, R.; Lin, M.; Lin, Q.; Zhu, Y.; Ding, J.; Hu, H.;# # Ling, M.; Wu, J. Accelerating AutoDock Vina with GPUs. # # Molecules 2022, 27, 3041. # # https://doi.org/10.3390/molecules27093041 # # # # And also the origin AutoDock Vina paper: # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # ################################################################### WARNING: The search space volume > 27000 Angstrom^3 (See FAQ) Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2053853850 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.5 0.000 0.000 2 -6.3 2.864 5.691 3 -6.2 4.490 15.364 4 -6.1 4.634 13.846 5 -6.1 18.807 23.654 6 -6.1 17.110 20.425 7 -6.1 7.108 11.453 8 -6.0 7.952 16.361 9 -5.9 3.298 6.845 10 -5.9 4.985 10.126 11 -5.8 8.631 17.981 12 -5.8 6.686 15.147 13 -5.8 4.229 17.125 14 -5.8 5.417 11.863 15 -5.7 6.948 15.426 16 -5.7 22.651 27.687 17 -5.6 17.532 21.657 18 -5.6 8.021 13.877 19 -5.6 7.587 16.097 20 -5.6 5.619 9.447 Writing output ... done.